期刊名称：COMPUTATIONAL AND THEORETICAL CHEMISTRY
 期刊简介(About the journal)
投稿须知(Instructions to Authors)
编辑部信息(Editorial Board)
About the journal
Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter. Reports on new algorithms and comprehensive assessments of existing ones, and applications to new types of problems are especially welcome. Manuscripts that apply standard methods to specific chemical problems and/or to specific molecules are appropriate if they report novel results for an important problem of high interest and/or if they are used to develop significant new insights.
Computational and Theoretical Chemistry is the continuation of the Journal of Molecular Structure: THEOCHEM. THEOCHEM long ago transcended its original role to report theoretical investigations of molecular structure, and its new title highlights that. As well, this change marks an important step forward in how the journal serves the community of scientists who develop and apply computational approaches to chemical problems based on fundamental theoretical principles. Under the new title of Computational and Theoretical Chemistry, the Editors and Publisher will be taking concerted steps to see further enhancement in the speed of production and growth in quality of submissions.
Instructions to Authors
Use of wordprocessing software
It is important that the file be saved in the native format of the wordprocessor used. The text should be in single-column format. Keep the layout of the text as simple as possible. Most formatting codes will be removed and replaced on processing the article. In particular, do not use the wordprocessor's options to justify text or to hyphenate words. However, do use bold face, italics, subscripts, superscripts etc. When preparing tables, if you are using a table grid, use only one grid for each individual table and not a grid for each row. If no grid is used, use tabs, not spaces, to align columns. The electronic text should be prepared in a way very similar to that of conventional manuscripts (see also the Guide to Publishing with Elsevier: http://www.elsevier.com/guidepublication). Note that source files of figures, tables and text graphics will be required whether or not you embed your figures in the text. See also the section on Electronic artwork.
To avoid unnecessary errors you are strongly advised to use the 'spell-check' and 'grammar-check' functions of your wordprocessor.
LaTeX
If the LaTeX file is suitable, proofs will be produced without rekeying the text. The article should preferably be written using Elsevier's document class 'elsarticle', or alternatively any of the other recognized classes and formats supported in Elsevier's electronic submissions system, for further information see http://www.elsevier.com/wps/find/authorsview.authors/latex-ees-supported.
The Elsevier 'elsarticle' LaTeX style file package (including detailed instructions for LaTeX preparation) can be obtained from the Quickguide: http://www.elsevier.com/latex. It consists of the file: elsarticle.cls, complete user documentation for the class file, bibliographic style files in various styles, and template files for a quick start.
Article structure
Subdivision - numbered sections
Divide your article into clearly defined and numbered sections. Subsections should be numbered 1.1 (then 1.1.1, 1.1.2, ...), 1.2, etc. (the abstract is not included in section numbering). Use this numbering also for internal cross-referencing: do not just refer to 'the text'. Any subsection may be given a brief heading. Each heading should appear on its own separate line.
Introduction
State the objectives of the work and provide an adequate background, avoiding a detailed literature survey or a summary of the results.
Material and methods
Provide sufficient detail to allow the work to be reproduced. Methods already published should be indicated by a reference: only relevant modifications should be described.
Essential title page information
• Title. Concise and informative. Titles are often used in information-retrieval systems. Avoid abbreviations and formulae where possible.
• Author names and affiliations. Where the family name may be ambiguous (e.g., a double name), please indicate this clearly. Present the authors' affiliation addresses (where the actual work was done) below the names. Indicate all affiliations with a lower-case superscript letter immediately after the author's name and in front of the appropriate address. Provide the full postal address of each affiliation, including the country name and, if available, the e-mail address of each author.
• Corresponding author. Clearly indicate who will handle correspondence at all stages of refereeing and publication, also post-publication. Ensure that telephone and fax numbers (with country and area code) are provided in addition to the e-mail address and the complete postal address. Contact details must be kept up to date by the corresponding author.
• Present/permanent address. If an author has moved since the work described in the article was done, or was visiting at the time, a 'Present address' (or 'Permanent address') may be indicated as a footnote to that author's name. The address at which the author actually did the work must be retained as the main, affiliation address. Superscript Arabic numerals are used for such footnotes.
Abstract
A concise and factual abstract is required. The abstract should state briefly the purpose of the research, the principal results and major conclusions. An abstract is often presented separately from the article, so it must be able to stand alone. For this reason, References should be avoided, but if essential, then cite the author(s) and year(s). Also, non-standard or uncommon abbreviations should be avoided, but if essential they must be defined at their first mention in the abstract itself.
Graphical abstract
A Graphical abstract is mandatory for this journal. It should summarize the contents of the article in a concise, pictorial form designed to capture the attention of a wide readership online. Authors must provide images that clearly represent the work described in the article. Graphical abstracts should be submitted as a separate file in the online submission system. Image size: please provide an image with a minimum of 531 × 1328 pixels (h × w) or proportionally more. The image should be readable at a size of 5 × 13 cm using a regular screen resolution of 96 dpi. Preferred file types: TIFF, EPS, PDF or MS Office files. See http://www.elsevier.com/graphicalabstracts for examples.
Authors can make use of Elsevier's free Graphical abstract check to ensure the best display of the research in accordance with our technical requirements. 24-hour Graphical abstract check
Highlights
Highlights are mandatory for this journal. They consist of a short collection of bullet points that convey the core findings of the article and should be submitted in a separate file in the online submission system. Please use 'Highlights' in the file name and include 3 to 5 bullet points (maximum 85 characters, including spaces, per bullet point). See http://www.elsevier.com/highlights for examples.
Keywords
Immediately after the abstract, provide a maximum of 6 keywords, using American spelling and avoiding general and plural terms and multiple concepts (avoid, for example, 'and', 'of'). Be sparing with abbreviations: only abbreviations firmly established in the field may be eligible. These keywords will be used for indexing purposes.
Acknowledgements
Collate acknowledgements in a separate section at the end of the article before the references and do not, therefore, include them on the title page, as a footnote to the title or otherwise. List here those individuals who provided help during the research (e.g., providing language help, writing assistance or proof reading the article, etc.).
Nomenclature
Computational and Theoretical Chemistry subscribes to accepted conventions and nomenclature in referring to molecules and compounds. Use of abbreviations, such as "H" for lithium hydroxide, is not allowed for small molecules. Authors who wish to use a short label for a molecule should consider using its chemical formula. A paper may be denied consideration or even rejected after technical review if there is substantial use of nonstandard symbols for molecules or compounds. Abbreviated or contracted forms of names of complicated molecules will be allowed at the discretion of the editor handling the paper if the short names (i) are limited in number, (ii) are needed repeatedly throughout the entire paper, (iii) are concisely and clearly defined together at an early point in the paper, (iv) are chosen to be very suggestive of the full name, and (v) are different from, and cannot be confused with, any chemical formula. Also, any abbreviated or contracted forms of names cannot be used within the Abstract, as the Abstract should be written as a stand-alone summary of the work.
Math formulae
1. Formulae should be typewritten. Leave ample space around the formulae.
2. Subscripts and superscripts should be clearly indicated.
3. Greek letters and other non-Latin symbols should be explained in a list of symbols. Take special care to clearly show the difference between, for example, zero (0) and the letter O, between one (1) and the letter l.
4. Give the meanings of all symbols immediately after the equation in which they are first used.
5. Please use ≈ for 'approximately equal', ~ for 'asymptotically equal', and ∝ for 'proportional to'.
6. Equations should be sequentially numbered on the right hand side of the equation and in parentheses. In general, only equations explicitly referred to in the text need be numbered. In appendices use A1, etc.
7. The use of fractional powers instead of root signs is recommended. Also powers of e are often more conveniently denoted by exp.
Footnotes
Footnotes should be used sparingly. Number them consecutively throughout the article, using superscript Arabic numbers. Many wordprocessors build footnotes into the text, and this feature may be used. Should this not be the case, indicate the position of footnotes in the text and present the footnotes themselves separately at the end of the article. Do not include footnotes in the Reference list.
Table footnotes
Indicate each footnote in a table with a superscript lowercase letter.
Artwork
Electronic artwork
General points
• Make sure you use uniform lettering and sizing of your original artwork.
• Save text in illustrations as 'graphics' or enclose the font.
• Only use the following fonts in your illustrations: Arial, Courier, Times, Symbol.
• Number the illustrations according to their sequence in the text.
• Use a logical naming convention for your artwork files.
• Provide captions to illustrations separately.
• Produce images near to the desired size of the printed version.
• Submit each figure as a separate file.
A detailed guide on electronic artwork is available on our website:
http://www.elsevier.com/artworkinstructions
You are urged to visit this site; some excerpts from the detailed information are given here.
Formats
Regardless of the application used, when your electronic artwork is finalised, please 'save as' or convert the images to one of the following formats (note the resolution requirements for line drawings, halftones, and line/halftone combinations given below):
EPS: Vector drawings. Embed the font or save the text as 'graphics'.
TIFF: Color or grayscale photographs (halftones): always use a minimum of 300 dpi.
TIFF: Bitmapped line drawings: use a minimum of 1000 dpi.
TIFF: Combinations bitmapped line/half-tone (color or grayscale): a minimum of 500 dpi is required.
If your electronic artwork is created in a Microsoft Office application (Word, PowerPoint, Excel) then please supply 'as is'.
Please do not:
• Supply files that are optimised for screen use (e.g., GIF, BMP, PICT, WPG); the resolution is too low;
• Supply files that are too low in resolution;
• Submit graphics that are disproportionately large for the content.
Color artwork
Please make sure that artwork files are in an acceptable format (TIFF, EPS or MS Office files) and with the correct resolution. If, together with your accepted article, you submit usable color figures then Elsevier will ensure, at no additional charge, that these figures will appear in color on the Web (e.g., ScienceDirect and other sites) regardless of whether or not these illustrations are reproduced in color in the printed version. For color reproduction in print, you will receive information regarding the costs from Elsevier after receipt of your accepted article. Please indicate your preference for color: in print or on the Web only. For further information on the preparation of electronic artwork, please see http://www.elsevier.com/artworkinstructions.
Please note: Because of technical complications which can arise by converting color figures to 'gray scale' (for the printed version should you not opt for color in print) please submit in addition usable black and white versions of all the color illustrations.
Figure captions
Ensure that each illustration has a caption. Supply captions separately, not attached to the figure. A caption should comprise a brief title (not on the figure itself) and a description of the illustration. Keep text in the illustrations themselves to a minimum but explain all symbols and abbreviations used.
Tables
Number tables consecutively in accordance with their appearance in the text. Place footnotes to tables below the table body and indicate them with superscript lowercase letters. Avoid vertical rules. Be sparing in the use of tables and ensure that the data presented in tables do not duplicate results described elsewhere in the article.
References
Citation in text
Please ensure that every reference cited in the text is also present in the reference list (and vice versa). Any references cited in the abstract must be given in full. Unpublished results and personal communications are not recommended in the reference list, but may be mentioned in the text. If these references are included in the reference list they should follow the standard reference style of the journal and should include a substitution of the publication date with either 'Unpublished results' or 'Personal communication' Citation of a reference as 'in press' implies that the item has been accepted for publication.
Web references
As a minimum, the full URL should be given and the date when the reference was last accessed. Any further information, if known (DOI, author names, dates, reference to a source publication, etc.), should also be given. Web references can be listed separately (e.g., after the reference list) under a different heading if desired, or can be included in the reference list.
Reference management software
This journal has standard templates available in key reference management packages EndNote ( http://www.endnote.com/support/enstyles.asp) and Reference Manager ( http://refman.com/support/rmstyles.asp). Using plug-ins to wordprocessing packages, authors only need to select the appropriate journal template when preparing their article and the list of references and citations to these will be formatted according to the journal style which is described below.
Reference style
Text: Indicate references by number(s) in square brackets in line with the text. The actual authors can be referred to, but the reference number(s) must always be given.
Example: '..... as demonstrated [3,6]. Barnaby and Jones [8] obtained a different result ....'
List: Number the references (numbers in square brackets) in the list in the order in which they appear in the text.
Examples:
Reference to a journal publication:
[1] J. van der Geer, J.A.J. Hanraads, R.A. Lupton, The art of writing a scientific article, J. Sci. Commun. 163 (2010) 51–59.
Reference to a book:
[2] W. Strunk Jr., E.B. White, The Elements of Style, fourth ed., Longman, New York, 2000.
Reference to a chapter in an edited book:
[3] G.R. Mettam, L.B. Adams, How to prepare an electronic version of your article, in: B.S. Jones, R.Z. Smith (Eds.), Introduction to the Electronic Age, E-Publishing Inc., New York, 2009, pp. 281–304.
Journal abbreviations source
Journal names should be abbreviated according to
Index Medicus journal abbreviations: http://www.nlm.nih.gov/tsd/serials/lji.html;
List of title word abbreviations: http://www.issn.org/2-22661-LTWA-online.php;
CAS (Chemical Abstracts Service): http://www.cas.org/sent.html.
Video data
Elsevier accepts video material and animation sequences to support and enhance your scientific research. Authors who have video or animation files that they wish to submit with their article are strongly encouraged to include these within the body of the article. This can be done in the same way as a figure or table by referring to the video or animation content and noting in the body text where it should be placed. All submitted files should be properly labeled so that they directly relate to the video file's content. In order to ensure that your video or animation material is directly usable, please provide the files in one of our recommended file formats with a preferred maximum size of 50 MB. Video and animation files supplied will be published online in the electronic version of your article in Elsevier Web products, including ScienceDirect: http://www.sciencedirect.com. Please supply 'stills' with your files: you can choose any frame from the video or animation or make a separate image. These will be used instead of standard icons and will personalize the link to your video data. For more detailed instructions please visit our video instruction pages at http://www.elsevier.com/artworkinstructions. Note: since video and animation cannot be embedded in the print version of the journal, please provide text for both the electronic and the print version for the portions of the article that refer to this content.
Supplementary data
Elsevier accepts electronic supplementary material to support and enhance your scientific research. Supplementary files offer the author additional possibilities to publish supporting applications, high-resolution images, background datasets, sound clips and more. Supplementary files supplied will be published online alongside the electronic version of your article in Elsevier Web products, including ScienceDirect: http://www.sciencedirect.com. In order to ensure that your submitted material is directly usable, please provide the data in one of our recommended file formats. Authors should submit the material in electronic format together with the article and supply a concise and descriptive caption for each file. For more detailed instructions please visit our artwork instruction pages at http://www.elsevier.com/artworkinstructions.
Submission checklist
The following list will be useful during the final checking of an article prior to sending it to the journal for review. Please consult this Guide for Authors for further details of any item.
Ensure that the following items are present:
One author has been designated as the corresponding author with contact details:
• E-mail address
• Full postal address
• Telephone and fax numbers
All necessary files have been uploaded, and contain:
• Keywords
• All figure captions
• All tables (including title, description, footnotes)
Further considerations
• Manuscript has been 'spell-checked' and 'grammar-checked'
• References are in the correct format for this journal
• All references mentioned in the Reference list are cited in the text, and vice versa
• Permission has been obtained for use of copyrighted material from other sources (including the Web)
• Color figures are clearly marked as being intended for color reproduction on the Web (free of charge) and in print, or to be reproduced in color on the Web (free of charge) and in black-and-white in print
• If only color on the Web is required, black-and-white versions of the figures are also supplied for printing purposes
For any further information please visit our customer support site at http://support.elsevier.com.
Editorial Board
Editors:
C.E. Dykstra
Urbana, IL, USA, Email: dykstra@illinois.edu
A.J. Thakkar
Fredericton, Canada, Email: ajit@unb.ca
M. Yáñez
Madrid, Spain, Email: manuel.yanez@uam.es
Consulting Editor:
J-L. Rivail
Vandoeuvre-les-Nancy, France
Editorial Board:
P. Ayers
Hamilton, ON, Canada
P.K. Chattaraj
Kharagpur, India
H Chermette
Villeurbanne Cedex, France
M.E. Colvin
Merced, CA, USA
T.R. Cundari
Denton, TX, USA
C. Daniel
Strasbourg, France
J.S. Francisco
West Lafayette, IN, USA
J.D. Goddard
Guelph, ON, Canada
M.S. Gordon
Ames, IA, USA
S.J. Grabowski
Donostia Euskadi, Spain
K.N. Houk
Los Angeles, CA, USA
D. Jacquemin
Nantes Cedex 3, France
A. Karpfen
Wien, Austria
K.S. Kim
Pohang, South Korea
F. Manby
Bristol, UK
G. Maroulis
Patras, Greece
S. Nagase
Okazaki, Aichi, Japan
N. Russo
Arcavacata Di Rende, Italy
H.F. Schaefer, III
Athens, GA, USA
S. Scheiner
Logan, UT, USA
P. Schwerdtfeger
Auckland, New Zealand
M. Sodupe
Bellaterra, Spain
M. Springborg
Saarbrücken, Germany
A.K. Wilson
Denton, TX, USA
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